1990-1999

Journal articles published between 1990-1999

367. "A Comparative Analysis of Variational Methods for Inelastic and Reactive Scattering," Y. Sun, D. J. Kouri, and D. G. Truhlar, Nuclear Physics A508, 41c-62c (1990).

368. "Dynamical Basis Sets for Algebraic Variational Calculations in Quantum Mechanical Scattering Theory," Y. Sun, D. J. Kouri, D. G. Truhlar, and D. W. Schwenke, Physical Review A 41, 4857-4862 (1990).

369. "A Six-Body Potential Energy Surface for the SN2 Reaction Cl-(g) + CH3Cl(g) and a Variational Transition State Theory Calculation of the Rate Constant," S. C. Tucker and D. G. Truhlar, Journal of the American Chemical Society 112, 3338-3347 (1990).

370. "The Effect of Nonequilibrium Solvation on Chemical Reaction Rates. Variational Transition State Theory Studies of the Microsolvated Reaction Cl-(H2O)n + CH3Cl," S. C. Tucker and D. G. Truhlar, Journal of the American Chemical Society 112, 3347-3361 (1990).

371. "Rapid Convergence of Basis Set Expansions for Quantum Mechanical Reactive Amplitude Densities: Channel-Dependent Expansion Lengths," P. Halvick, D. G. Truhlar, D. W. Schwenke, Y. Sun, and D. J. Kouri, Journal of Physical Chemistry 94, 3231-3236 (1990).

372. "Exact Quantum Dynamics Tests of the Distorted Wave Approximation for the O(3P) + HD Reaction," P. Halvick, M. Zhao, D. G. Truhlar, D. W. Schwenke, and D. J. Kouri, Journal of the Chemical Society Faraday Transactions 86, 1705-1719 (1990). (Special issue on New Theoretical Methods for Reactive and Inelastic Scattering)

  • Our license with the Royal Society of Chemistry allows the authors to make the PDF file available provided that persons who receive it from us are notified that it may not be further made available or distributed. 

373. "Effect of Rotational Excitation on State-to-State Differential Cross Sections: D + H2 ->  HD + H," M. Zhao, D. G. Truhlar, D. W. Schwenke, and D. J. Kouri, Journal of Physical Chemistry 94, 7074-7090 (1990).

374. "Quantum Mechanical Dynamics and Quasiclassical Trajectories for Comparison to Stimulated Raman Pumping Measurements of the High-Energy State-to-State Reaction Dynamics of D + H2(v=j=1) -> HD(v'=1,j') + H," N. C. Blais, M. Zhao, D. G. Truhlar, D. W. Schwenke, and D. J. Kouri, Chemical Physics Letters 166, 11-19 (1990). Erratum: 188, 368 (1992).

375. "Contracted Basis Functions for Variational Solutions of Quantum Mechanical Reactive Scattering Problems," M. Zhao, D. G. Truhlar, D. W. Schwenke, C.-h. Yu, and D. J. Kouri, Journal of Physical Chemistry 94, 7062-7069 (1990).

376. "Do Classical Oscillators with Quantum Effective Potentials Simulate Quantal Oscillators in Energy Transfer Collisions?" D. L. Cochrane and D. G. Truhlar, Journal of Chemical Physics 92, 7716-7717 (1990).

377. "Quantum Dynamics of Chemical Reactions by Converged Algebraic Variational Calculations," D. G. Truhlar, D. W. Schwenke, and D. J. Kouri, Journal of Physical Chemistry 94, 7346-7352 (1990).

378. "Are Classical Molecular Dynamics Calculations Accurate for State-to-State Transition Probabilities in the H + D2 Reactions?" M. Zhao, D. G. Truhlar, N. C. Blais, D. W. Schwenke, and D. J. Kouri, Journal of Physical Chemistry 94, 6696-6706 (1990).

379. "The Effects of Steps, Coupling to Substrate Vibrations, and Surface Coverage on Surface Diffusion Rates and Kinetic Isotope Effects: Hydrogen Diffusion on Ni," T. N. Truong and D. G. Truhlar, Journal of Chemical Physics 93, 2125-2138 (1990).

380. "Effect of Steps and Surface Coverage on Rates and Kinetic Isotope Effects for Reactions Catalyzed by Metallic Surfaces: Chemisorption of Hydrogen on Ni," T. N. Truong and D. G. Truhlar, Journal of Physical Chemistry 94, 8262-8279 (1990).

381. "Ab Initio Transition State Theory Calculations of the Reaction Rate for OH + CH4 -> H2O + CH3," T. N. Truong and D. G. Truhlar, Journal of Chemical Physics 93, 1761-1769 (1990). Erratum: 97, 8820 (1992).

382. "Time-Dependent Wavepacket Algorithm for Inelastic Molecule-Molecule Scattering," Y. Sun, D. J. Kouri, D. W. Schwenke, and D. G. Truhlar, Computer Physics Communications 63, 51-62 (1991).

383. "What is the Effect of Variational Optimization of the Transition State on a-Deuterium Secondary Kinetic Isotope Effects? A Prototype: CD3H + H -> CD3 + H2," D.-h. Lu, D. Maurice, and D. G. Truhlar, Journal of the American Chemical Society 112, 6206-6214 (1990).

384. "From Force Fields to Dynamics: Classical and Quantal Paths," D. G. Truhlar and M. S. Gordon, Science 249, 491-498 (1990). Available as PDF file

385. "A Stationarity Principle for Quantum Mechanical Resonance States," D. G. Truhlar and C. A. Mead, Physical Review A 42, 2593-2602 (1990).

386. "Reaction Path Power Series Analysis of NH3 Inversion," R. Steckler and D. G. Truhlar, Journal of Chemical Physics 93, 6570-6577 (1990).

387. "Global Control of Suprathreshold Reactivity by Quantized Transition States," D. C. Chatfield, R. S. Friedman, D. G. Truhlar, B. C. Garrett, and D. W. Schwenke, Journal of the American Chemical Society 113, 486-494 (1991).

388. "Projection Operator Method for Geometry Optimization with Constraints," D.-h. Lu, M. Zhao, and D. G. Truhlar, Journal of Computational Chemistry 12, 376-384 (1991).

389. "Solvent and Secondary Kinetic Isotope Effects for the Microhydrated SN2 Reaction of Cl-(H2O)n with CH3Cl," X. G. Zhao, S. C. Tucker, and D. G. Truhlar, Journal of the American Chemical Society 113, 826-832 (1991).

390. "A Simple Approximation for the Vibrational Partition Function of a Hindered Internal Rotation," D. G. Truhlar, Journal of Computational Chemistry 12, 266-270 (1991).

391. "Simple Perturbation Theory Estimates of Equilibrium Constants from Force Fields," D. G. Truhlar and A. D. Isaacson, Journal of Chemical Physics 94, 357-359 (1991).

392. "Benchmark Calculations of Thermal Reaction Rates. I. Quantal Scattering Theory," D. C. Chatfield, D. G. Truhlar, and D. W. Schwenke, Journal of Chemical Physics 94, 2040-2044 (1991).

393. "Benchmark Calculations of Thermal Reaction Rates. II. Direct Calculation of the Flux Autocorrelation Function for a Canonical Ensemble," P. N. Day and D. G. Truhlar, Journal of Chemical Physics 94, 2045-2056 (1991).

394. "The Effect of Hydration and Dimerization on the Formamidine Rearrangement," K. A. Nguyen, M. S. Gordon, and D. G. Truhlar, Journal of the American Chemical Society 113, 1596-1600 (1991).

395. "Variational Reactive Scattering Calculations: Computational Optimization Strategies," D. W. Schwenke, S. L. Mielke, and D. G. Truhlar, Theoretica Chimica Acta 79, 241-269 (1991).

396. "Direct Dynamics Calculations with Neglect of Diatomic Differential Overlap Molecular Orbital Theory with Specific Reaction Parameters," A. Gonzàlez-Lafont, T. N. Truong, and D. G. Truhlar, Journal of Physical Chemistry 95, 4618-4627 (1991).

397. "Molecular Modeling of Solvation. Cl-(D2O)," X. G. Zhao, A. Gonzàlez-Lafont, D. G. Truhlar, and R. Steckler, Journal of Chemical Physics 94, 5544-5558 (1991).

398. "The Definition of Reaction Coordinates for Reaction-Path Dynamics," G. A. Natanson, B. C. Garrett, T. N. Truong, T. Joseph, and D. G. Truhlar, Journal of Chemical Physics 94, 7875-7892 (1991).

399. "Use of Scaled External Correlation, a Double Many-Body Expansion, and Variational Transition State Theory to Calibrate a Potential Energy Surface for FH2," G. C. Lynch, R. Steckler, D. W. Schwenke, A. J. C. Varandas, D. G. Truhlar, and B. C. Garrett, Journal of Chemical Physics 94, 7136-7149 (1991).

400. "Converged Three-Dimensional Quantum Mechanical Reaction Probabilities for the F + H2 Reaction on a Potential Energy Surface with Realistic Entrance and Exit Channels and Comparisons to Results for Three Other Surfaces," G. C. Lynch, P. Halvick, M. Zhao, D. G. Truhlar, C.-h. Yu, D. J. Kouri, and D. W. Schwenke, Journal of Chemical Physics 94, 7150-7158 (1991).

401. "Quantum-Dynamical Characterization of Reactive Transition States," D. C. Chatfield, R. S. Friedman, D. G. Truhlar, and D. W. Schwenke, Faraday Discussions Chemical Society 91, 289-304 (1991).

  • Our license with the Royal Society of Chemistry allows the authors to make the PDF file available provided that persons who receive it from us are notified that it may not be further made available or distributed. 

See also Discussion Remarks by D. G. Truhlar on pages 112, 161-162, 347, 381, 395-398, 466-467, and 471, by D. C. Chatfield, R. S. Friedman, G. C. Lynch, and D. G. Truhlar on pages 398-403, and by R. Randall, T. Truong, and D. G. Truhlar on pages 467-468.

402. "An Experimentally Based Family of Potential Surfaces for Hydride Transfer Between NAD+ Analogues," Y. Kim, D. G. Truhlar, and M. M. Kreevoy, Journal of the American Chemical Society 113, 7837-7847 (1991).

403. "Critical Tests of Variational Transition State Theory and Semiclassical Tunneling Methods for Hydrogen and Deuterium Atom Transfer Reactions and Use of the Semiclassical Calculations to Interpret the Overbarrier and Tunneling Dynamics," B. C. Garrett and D. G. Truhlar, Journal of Physical Chemistry 95, 10374-10379 (1991). (Michael Kasha Festschrift)

404. "Improved Techniques for Outgoing Wave Variational Principle Calculations of Converged State-to-State Transition Probabilities for Chemical Reactions," S. L. Mielke, D. G. Truhlar, and D. W. Schwenke, Journal of Chemical Physics 95, 5930-5939 (1991).

405. "Calculation of Thermal Rate Coefficients from the Quantum Flux Autocorrelation Function: Converged Results and Variational Quantum Transition State Theory for O + HD -> OD + H and O + HD -> OH + D," P. N. Day and D. G. Truhlar, Journal of Chemical Physics 95, 5097-5112 (1991).

406. "Chemical Reaction Thresholds are Resonances," R. S. Friedman and D. G. Truhlar, Chemical Physics Letters 183, 539-546 (1991).

407. "General Parameterized SCF Model for Free Energies of Solvation in Aqueous Solution," C. J. Cramer and D. G. Truhlar, Journal of the American Chemical Society 113, 8305-8311 (1991). Erratum: 113, 9901 (1991).

408. "The Calculation of Highly Excited Bound-State Energy Levels for a Triatomic Molecule by Using Three-Arrangement Basis Sets and Contracted Basis Functions," P. N. Day and D. G. Truhlar, Journal of Chemical Physics 95, 6615-6621 (1991).

409. "Molecular Orbital Theory Calculations of Aqueous Solvation Effects on Chemical Equilibria," C. J. Cramer and D. G. Truhlar, Journal of the American Chemical Society 113, 8552-8554 (1991). Erratum: 113, 9901 (1991).

410. "Quantized Transition State Structure in the Cumulative Reaction Probabilities for the Cl + HCl, I + HI, and I + DI Reactions," D. C. Chatfield, R. S. Friedman, G. C. Lynch, and D. G. Truhlar, Journal of Physical Chemistry 96, 57-63 (1992).

411. "Interpolated Variational Transition State Theory: Practical Methods for Estimating Variational Transition State Properties and Tunneling Contributions to Chemical Reaction Rates from Electronic Structure Calculations," A. Gonzàlez-Lafont, T. N. Truong, and D. G. Truhlar, Journal of Chemical Physics 95, 8875-8894 (1991).

412. "Temperature Dependence of the Kinetic Isotope Effect for a Gas-Phase SN2 Reaction: Cl- + CH3Br," A. A. Viggiano, J. Paschkewitz, R. A. Morris, J. F. Paulson, A. Gonzàlez-Lafont, and D. G. Truhlar, Journal of the American Chemical Society 113, 9404-9405 (1991).

413. "High-Energy State-to-State Quantum Dynamics for D + H2(v = j = 1) -> HD(v' = 1, j') + H," S. L. Mielke, R. S. Friedman, D. G. Truhlar, and D. W. Schwenke, Chemical Physics Letters 188, 359-367 (1992).

414. "Control of Chemical Reactivity by Quantized Transition States," D. C. Chatfield, R. S. Friedman, D. W. Schwenke, and D. G. Truhlar, Journal of Physical Chemistry 96, 2414-2421 (1992). (Feature article)

415. "State-Selected Chemical Reaction Dynamics at the S Matrix Level: Final-State Specificities of Near Threshold Processes at Low and High Energy," D. C. Chatfield, D. G. Truhlar, and D. W. Schwenke, Journal of Chemical Physics 96, 4313-4323 (1992).

416. "A New Diabatic Representation of the Coupled Potential Energy Surfaces for Na(3p 2P) + H2 -> Na(3s 2S) + H2 or NaH + H," P. Halvick and D. G. Truhlar, Journal of Chemical Physics 96, 2895-2909 (1992). Erratum: 100, 4718 (1994).

417. "Optimized Calculations of Reaction Paths and Reaction-Path Functions for Chemical Reactions," V. S. Melissas, D. G. Truhlar, and B. C. Garrett, Journal of Chemical Physics 96, 5758-5772 (1992).

418. "An SCF Solvation Model for the Hydrophobic Effect and Absolute Free Energies of Aqueous Solvation," C. J. Cramer and D. G. Truhlar, Science 256, 213-217 (1992).

419. "POLYRATE 4: A New Version of a Computer Program for the Calculation of Chemical Reaction Rates for Polyatomics," D.-h. Lu, T. N. Truong, V. S. Melissas, G. C. Lynch, Y.-P. Liu, B. C. Garrett, R. Steckler, A. D. Isaacson, S. N. Rai, G. C. Hancock, J. G. Lauderdale, T. Joseph, and D. G. Truhlar, Computer Physics Communications 71, 235-262 (1992).

420. "PM3-SM3: A General Parameterization for Including Aqueous Solvation Effects in the PM3 Molecular Orbital Model," C. J. Cramer and D. G. Truhlar, Journal of Computational Chemistry 13, 1089-1097 (1992).

421. "Trajectory Calculations and Converged Quantum Cross Sections for D + H2(v=1,j=1,Erel =1.02 eV) -> HD(v'=1,j') + H on a New Potential Energy Surface," W. J. Keogh, A. I. Boothroyd, P. G. Martin, S. L. Mielke, D. G. Truhlar, and D. W. Schwenke, Chemical Physics Letters 195, 144-152 (1992).

422. "MORATE: A Program for Direct Dynamics Calculations of Chemical Reaction Rates by Semiempirical Molecular Orbital Theory," T. N. Truong, D.-h. Lu, G. C. Lynch, Y.-P. Liu, V. S. Melissas, J. J. P. Stewart, R. Steckler, B. C. Garrett, A. D. Isaacson, A. Gonzàlez-Lafont, S. N. Rai, G. C. Hancock, T. Joseph, and D. G. Truhlar, Computer Physics Communications 75, 143-159 (1993).

423. "AM1-SM2 and PM3-SM3 Parameterized SCF Solvation Models for Free Energies in Aqueous Solution," C. J. Cramer and D. G. Truhlar, Journal of Computer-Aided Molecular Design 6, 629-666 (1992).

424. "Quantum Free Energy Calculations: Optimized Fourier Path Integral Monte Carlo Computation of Coupled Vibrational Partition Functions," R. Q. Topper and D. G. Truhlar, Journal of Chemical Physics 97, 3647-3667 (1992).

425. "Quantum Free Energy Calculations: A Three-Dimensional Test Case," R. Q. Topper, G. J. Tawa, and D. G. Truhlar, Journal of Chemical Physics 97, 3668-3673 (1992), 113, 3930(E) (2000)>

426. "Resonance State Approach to Quantum Mechanical Variational Transition State Theory," D. G. Truhlar and B. C. Garrett, Journal of Physical Chemistry 96, 6515-6518 (1992).

427. "Use of an Improved Ion-Solvent Potential Energy Function to Calculate the Reaction Rate and a-Deuterium and Microsolvation Kinetic Isotope Effects for the Gas-Phase SN2 Reaction of Cl-(H2O) with CH3Cl," X. G. Zhao, D.-h. Lu, Y.-P. Liu, G. C. Lynch, and D. G. Truhlar, Journal of Chemical Physics 97, 6369-6383 (1992).

428. "Polarization of the Nucleic Acid Bases in Aqueous Solution," C. J. Cramer and D. G. Truhlar, Chemical Physics Letters 198, 74-80 (1992). Erratum: 202, 567 (1993).

429. "Complex Generalized Minimal Residual Algorithm for Iterative Solution of Quantum Mechanical Reactive Scattering Equations," D. C. Chatfield, M. S. Reeves, D. G. Truhlar, C. Duneczky, and D. W. Schwenke, Journal of Chemical Physics 97, 8322-8333 (1992).

430. "What Causes Aqueous Acceleration of the Claisen Rearrangement?" C. J. Cramer and D. G. Truhlar, Journal of the American Chemical Society 114, 8794-8799 (1992).

431. "The Nature and Role of Quantized Transition States in the Accurate Quantum Dynamics of the Reaction O + H2 -> OH + H," D. C. Chatfield, R. S. Friedman, G. C. Lynch, D. G. Truhlar, and D. W. Schwenke, Journal of Chemical Physics 98, 342-362 (1993).

432. "Comment on: van der Waals Functional Forms for Molecular Simulations," D. G. Truhlar, Journal of Chemical Physics 98, 2491 (1993).

433. "Quantum Steam Tables. Free Energy Calculations for H2O, D2O, H2S, and H2Se by Adaptively Optimized Monte Carlo Fourier Path Integrals," R. Q. Topper, Q. Zhang, Y.-P. Liu, and D. G. Truhlar, Journal of Chemical Physics 98, 4991-5005 (1993).

434. "The Accuracy of Second Order Perturbation Theory for Multiply Excited Vibrational Energy Levels and Partition Functions for a Symmetric Top Molecular Ion," Q. Zhang, P. N. Day, and D. G. Truhlar, Journal of Chemical Physics 98, 4948-4958 (1993).

435. "Inclusion of Nonequilibrium Continuum Solvation Effects in Variational Transition State Theory," D. G. Truhlar, G. K. Schenter, and B. C. Garrett, Journal of Chemical Physics 98, 5756-5770 (1993).

436. "Converged Quantum Mechanical Calculations of Electronic-to-Vibrational, Rotational Energy Transfer Probabilities in a System with a Conical Intersection," D. W. Schwenke, S. L. Mielke, G. J. Tawa, R. S. Friedman, P. Halvick, and D. G. Truhlar, Chemical Physics Letters 203, 565-572 (1993).

437. "Molecular Modeling of the Kinetic Isotope Effect for the [1,5]-Sigmatropic Rearrangement of cis-1,3-Pentadiene," Y.-P. Liu, G. C. Lynch, T. N. Truong, D.-h. Lu, D. G. Truhlar, and B. C. Garrett, Journal of the American Chemical Society 115, 2408-2415 (1993).

438. "Quantum Chemical Conformational Analysis of Glucose in Aqueous Solution," C. J. Cramer and D. G. Truhlar, Journal of the American Chemical Society 115, 5745-5753 (1993).

439. "Interpolated Variational Transition State Theory and Tunneling Calculations of the Rate Constant of the Reaction OH + CH4 at 223-2400 K," V. S. Melissas and D. G. Truhlar, Journal of Chemical Physics 99, 1013-1027 (1993).

440. "Energy Transfer through Exciplex Funnel States," S. L. Mielke, G. J. Tawa, D. G. Truhlar, and D. W. Schwenke, Journal of the American Chemical Society 115, 6436-6437 (1993).

441. "Partial Widths of Feshbach Funnel Resonances in the Na(3p)·H2 Exciplex," S. L. Mielke, G. J. Tawa, D. G. Truhlar, and D. W. Schwenke, International Journal of Quantum Chemistry Symposium 27, 621-632 (1993).

442. "Bond-Distance and Bond-Angle Constraints in Reaction-Path Dynamics Calculations," D.-h. Lu and D. G. Truhlar, Journal of Chemical Physics 99, 2723-2738 (1993).

443. "Preconditioned Complex Generalized Minimal Residual Algorithm for Dense Algebraic Variational Equations in Quantum Reactive Scattering," M. S. Reeves, D. C. Chatfield, and D. G. Truhlar, Journal of Chemical Physics 99, 2739-2751 (1993).

444. "Direct Dynamics Calculation of the Kinetic Isotope Effect for an Organic Hydrogen-Transfer Reaction, Including Corner-Cutting Tunneling in 21 Dimensions," Y.-P. Liu, D.-h. Lu, A. Gonzàlez-Lafont, D. G. Truhlar, and B. C. Garrett, Journal of the American Chemical Society 115, 7806-7817 (1993).

445. "Deuterium and Carbon-13 Kinetic Isotope Effects for the Reaction of OH with CH4," V. S. Melissas and D. G. Truhlar, Journal of Chemical Physics 99, 3542-3552 (1993).

446. "Kinetic Isotope Studies of the Gas-Phase Reaction (H,D,Mu) + HBr -> (H,D,Mu)H + Br," G. C. Lynch, D. G. Truhlar, F. B. Brown, and J.-g. Zhao, Hyperfine Interactions 87, 885-898 (1994).

447. "Correlation and Solvation Effects on Heterocyclic Equilibria in Aqueous Solution," C. J. Cramer and D. G. Truhlar, Journal of the American Chemical Society 115, 8810-8817 (1993).

448. "A More Accurate Potential Energy Surface and Quantum Mechanical Cross Section Calculations for the F + H2 Reaction," S. L. Mielke, G. C. Lynch, D. G. Truhlar, and D. W. Schwenke, Chemical Physics Letters 213, 10-16 (1993). Erratum: 217, 173 (1994).

449. "Effect of Phonon Coupling on Hydrogen Tunneling Rates at Gas-Surface Interfaces," S. E. Wonchoba and D. G. Truhlar, Journal of Chemical Physics 99 9637-9651 (1993).

450. "Variational Transition State Theory and Semiclassical Tunneling Calculations with Interpolated Corrections: A New Approach to Interfacing Electronic Structure Theory and Dynamics for Organic Reactions," W.-P. Hu, Y.-P. Liu, and D. G. Truhlar, Journal of the Chemical Society Faraday Transactions 90, 1715-1725 (1994).

  • Our license with the Royal Society of Chemistry allows the authors to make the PDF file available provided that persons who receive it from us are notified that it may not be further made available or distributed. 

See also General Discussion by D. G. Truhlar on pages 1608-1609, 1611-1612, 1614, 1670-1671, 1679, 1740-1743, 1801-1802, and 1804-1806, by Y.-P. Liu and D. G. Truhlar on pages 1735-1737 (on tunneling effects for hydride transfer reactions), and by C. J. Cramer, G. D. Hawkins, and D. G. Truhlar on pages 1802-1804 (on the solvent effect in phosphate ester hydrolysis).

451. "A Separable Rotation Approximation for the Calculation of Chemical Reaction Rates," S. L. Mielke, G. C. Lynch, D. G. Truhlar, and D. W. Schwenke, Chemical Physics Letters 216, 441-446 (1993).

452. "Interpolated Variational Transition State Theory and Semiclassical Tunneling Calculations of the Rate Constant of the Reaction OH + C2H6 at 200-3000 K," V. S. Melissas and D. G. Truhlar, Journal of Physical Chemistry 98, 875-886 (1994).

453. "Comparison of Theoretical and Experimental Differential Cross Sections for the H + D2 Reaction," S. L. Mielke, D. G. Truhlar, and D. W. Schwenke, Journal of Physical Chemistry 98, 1053-1057 (1994).

454. "Structural Distortion of CH3I in an Ion-Dipole Precursor Complex," W.-P. Hu and D. G. Truhlar, Journal of Physical Chemistry 98, 1049-1052 (1994).

455. "Algebraic Variational and Propagation Formalisms for Quantal Dynamics Calculations of Electronic-to-Vibrational, Rotational Energy Transfer and Application to the Quenching of the 3p State of Sodium by Hydrogen Molecules," G. J. Tawa, S. L. Mielke, D. G. Truhlar, and D. W. Schwenke, Journal of Chemical Physics 100, 5751-5777 (1994).

456. "Entropic Contributions to Free Energies of Solvation," D. J. Giesen, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry 98, 4141-4147 (1994).

457. "Quantum Chemical Conformational Analysis of 1,2-Ethanediol: Correlation and Solvation Effects on the Tendency to Form Internal Hydrogen Bonds in the Gas Phase and Aqueous Solution," C. J. Cramer and D. G. Truhlar, Journal of the American Chemical Society 116, 3892-3900 (1994).

458. "Modeling Transition State Solvation at the Single-Molecule Level: Test of Correlated Ab Initio Predictions Against Experiment for the Gas-Phase SN2 Reaction of Microhydrated Fluoride with Methyl Chloride," W.-P. Hu and D. G. Truhlar, Journal of the American Chemical Society 116, 7797-7800 (1994).

459. "A Converged Full-Dimensional Calculation of the Vibrational Energy Levels of (HF)2," W. C. Necoechea and D. G. Truhlar, Chemical Physics Letters 224, 297-304 (1994); erratum: 231, 125-126 (1994).

460. "Ab Initio Chemical Kinetics: Converged Quantal Reaction Rate Constants for the D + H2 System," S. L. Mielke, G. C. Lynch, D. G. Truhlar, and D. W. Schwenke, Journal of Physical Chemistry 98, 8000-8008 (1994).

461. "Tunneling in the Presence of a Bath: A Generalized Transition State Theory Approach" D. G. Truhlar, Y.-P. Liu, G. K. Schenter, and B. C. Garrett, Journal of Physical Chemistry 98, 8396-8405 (1994).

462. "A New Potential Energy Surface for H2Br and its Use to Calculate Branching Ratios and Kinetic Isotope Effects for the H + HBr Reaction," G. C. Lynch, D. G. Truhlar, F. B. Brown, and J.-g. Zhao, Journal of Physical Chemistry 99, 207-225 (1995).

463. "Improved Methods for Semiempirical Solvation Models," D. A. Liotard, G. D. Hawkins, G. C. Lynch, C. J. Cramer, and D. G. Truhlar, Journal of Computational Chemistry 16, 422-440 (1995).

464. "Long-Standing Themes in Computational Chemical Dynamics," D. G. Truhlar, Computer Physics Communications 84, 78-90 (1994). (25th Anniversary Issue)

465. "Class IV Charge Models: A New Semiempirical Approach in Quantum Chemistry," J. W. Storer, D. J. Giesen, C. J. Cramer, and D. G. Truhlar, Journal of Computer-Aided Molecular Design 9, 87-110 (1995).

466. "Dual-Level Reaction-Path Dynamics (The /// Approach to VTST with Semiclassical Tunneling). Application to OH + NH3 -> H2O + NH2" J. C. Corchado, J. Espinosa-Garcia, W.-P. Hu, I. Rossi, and D. G. Truhlar, Journal of Physical Chemistry 99, 687-694 (1995).

467. "General Semiempirical Quantum Mechanical Solvation Model for Nonpolar Solvation Energies. n-Hexadecane," D. J. Giesen, J. W. Storer, C. J. Cramer, and D. G. Truhlar, Journal of the American Chemical Society 117, 1057-1068 (1995).

468. "Reaction-Path Potential and Vibrational Frequencies in Terms of Curvilinear Internal Coordinates," C. F. Jackels, Z. Gu, and D. G. Truhlar, Journal of Chemical Physics 102, 3188-3201 (1995).

469. "Parameterization of NDDO Wavefunctions using Genetic Algorithms: An Evolutionary Approach to Parameterizing Potential Energy Surfaces and Direct Dynamics Calculations for Organic Reactions," I. Rossi and D. G. Truhlar, Chemical Physics Letters 233, 231-236 (1995).

470. "Quantum Photochemistry. Accurate Quantum Scattering Calculations for an Electronically Nonadiabatic Reaction," S. L. Mielke, G. J. Tawa, D. G. Truhlar, and D. W. Schwenke, Chemical Physics Letters 234, 57-63 (1995).

471. "Improved General Scaling Factors and Systematic Tests of the SAC Method for Estimating Correlation Energies of Molecules," I. Rossi and D. G. Truhlar, Chemical Physics Letters 234, 64-70 (1995).

472. "Quantum Mechanical Threshold Resonances for Unsymmetric Potential Energy Barriers," R. S. Friedman, V. D. Hullinger, and D. G. Truhlar, Journal of Physical Chemistry 99, 3184-3194 (1995).

473. "Surface Diffusion of H on Ni(100). Interpretation of the Transition Temperature," S. E. Wonchoba, W.-P. Hu, and D. G. Truhlar, Physical Review B 51, 9985-10002 (1995).

474. "General Method for Removing Resonance Singularities in Quantum Mechanical Perturbation Theory," K. M. Kuhler, D. G. Truhlar, and A. D. Isaacson, Journal of Chemical Physics 104, 4664-4671 (1996).

475. "A Semiempirical Quantum Mechanical Solvation Model for Solvation Free Energies in All Alkane Solvents," D. J. Giesen, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry 99, 7137-7146 (1995).

476. "Relative Stability of Alternative Chair Forms and Hydroxymethyl Conformations of b-D-glucopyranose," S. E. Barrows, F. J. Dulles, C. J. Cramer, A. D. French, and D. G. Truhlar, Carbohydrate Research 276, 219-251 (1995).

477. "Degeneracy-Corrected Perturbation Theory for Electronic Structure Calculations," X. Assfeld, J. E. Almlöf, and D. G. Truhlar, Chemical Physics Letters 241, 438-444 (1995).

478. "A Dual-Level Shepard Interpolation Method for Generating Potential Energy Surfaces for Dynamics Calculations," K. A. Nguyen, I. Rossi, and D. G. Truhlar, Journal of Chemical Physics 103, 5522-5530 (1995).

479. "Deuterium Kinetic Isotope Effects and their Temperature Dependence in the Gas-Phase SN2 Reactions X- + CH3Y -> CH3X + Y- (X, Y = Cl, Br, I)," W.-P. Hu and D. G. Truhlar, Journal of the American Chemical Society 117, 10726-10734 (1995).

480. "Quantum Photochemistry. The Competition Between Electronically Nonadiabatic Reaction and Electronic-to-Vibrational, Rotational, Translational Energy Transfer in Br* Collisions with H2," S. L. Mielke, D. G. Truhlar, and D. W. Schwenke, Journal of Physical Chemistry 99, 16210-16216 (1995).

481. "Pairwise Solute Descreening of Solute Charges from a Dielectric Medium," G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, Chemical Physics Letters 246, 122-129 (1995).

482. "An Improved Potential Energy Surface for the Degenerate Rearrangement of (HF)2", W. C. Necoechea and D. G. Truhlar, Chemical Physics Letters 248, 182-188 (1996).

483. "Factors Affecting Competitive Ion-Molecule Reactions: ClO- + C2H5Cl and C2D5Cl via E2 and SN2 Channels," W.-P. Hu and D. G. Truhlar, Journal of the American Chemical Society 118, 860-869(1996).

484. "Current Status of TransitionState Theory," D. G. Truhlar, B. C. Garrett, and S. J. Klippenstein, Journal of Physical Chemistry 100, 12771-12800 (1996). (Centennial Issue)

485. "The MIDI! Basis Set for Quantum Mechanical Calculations of Molecular Geometries and Partial Charges," R. E. Easton, D. J. Giesen, A. Welch, C. J. Cramer, and D. G. Truhlar, Theoretica Chimica Acta 93, 281-301 (1996).

486. "Reaction-Path Dynamics inCurvilinear Internal Coordinates Including Torsions," K. A. Nguyen, C. F. Jackels, and D. G. Truhlar, Journal of Chemical Physics 104, 6491-6496 (1996).

487. "General Potential-Energy Function for H/Ni and Dynamics Calculations of Surface Diffusion, Bulk Diffusion, Subsurface-to-Surface Transport, and Absorption," S. E. Wonchoba and D. G. Truhlar, Physical Review B 53, 11222?11241 (1996).

488. "Quantum Chemical Conformational Analysis and X-Ray Structure of 4-Methyl-3-Thiosemicarbazide," C. C. Chambers, E. Archibong, S. M. Mazhari, A. Jabalameli, J. D. Zubkowski, R. H. Sullivan, E. J. Valente, C. J. Cramer, and D. G. Truhlar, Journal of Molecular Structure Theochem 388, 161-167 (1996).

489. "An Improved Potential Energy Surface for the H2Cl System and its Use for Calculations of the Rate Constants and Kinetic Isotope Effects," T. Allison, G. C. Lynch, D. G. Truhlar, and M. S. Gordon, Journal of Physical Chemistry 100, 13575?13587 (1996).

490. "Quantum Mechanical Rate Constants for the Cl + H2 Reaction," S. L. Mielke, T. C. Allison, D. G. Truhlar, and D. W. Schwenke, Journal of Physical Chemistry 100, 13588?13593 (1996).

491. "Factors Controlling Regioselectivity in the Reduction of Polynitroaromatics in Aqueous Solution," S. E. Barrows, C. J. Cramer, D. G. Truhlar, M. S. Elovitz, and E. J. Weber, Environmental Science and Technology 30, 3028?3038 (1996).

492. "Model for Aqueous Solvation Based on Class IV Atomic Charges and First-Solvation Shell Effects," C. C. Chambers, G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry 100, 16385-16398 (1996).

493. "Correlated Capped Subsystem Calculations as a Way to Include Electron Correlation Locally: A Test for Substituent Effects on Bond Energies," E. L. Coitiño, D. G. Truhlar, and K. Morokuma, Chemical Physics Letters 259, 159-164 (1996).

494. "Dynamics of the Simplest Chlorine Atom Reaction: An Experimental and Theoretical Study," M. Alagia, N. Balucani, L. Cartechini, P. Casavecchia, E. H. van Kleef, G. G. Volpi, F. J. Aoiz, L. Bañares, D. W. Schwenke, T. C. Allison, S. L. Mielke, and D. G. Truhlar, Science 273, 1519?1522 (1996).

495. "Exo-anomeric Effects on Energies and Geometries of Different Conformations of Glucose and Related Systems in the Gas Phase and Aqueous Solution," C. J. Cramer, D. G. Truhlar, and A. D. French, Carbohydrate Research 298, 1-14 (1997).

496. "Parameterized Models of Aqueous Free Energies of Solvation Based on Pairwise Descreening of Solute Atomic charges from a Dielectric Medium," G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry 100, 19824-19839 (1996).

497. "A Universal Organic Solvation Model," D. J. Giesen, M. Z. Gu, C. J. Cramer, and D. G. Truhlar, Journal of Organic Chemistry 61, 8720-8721 (1996); erratum: 65, 5886 (2000).

498. "Funnel States as Mediators of Born-Oppenheimer Breakdown in Reactions at an Avoided Crossing," T. C. Allison, S. L. Mielke, D. W. Schwenke, and D. G. Truhlar, Journal of the Chemical Society, Faraday Transactions 93, 825-832 (1997). (Special issue on Quantum Theory of Chemical Reactions)

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499. "Correlated Capped Subsystem Method for the Calculation of Substituent Effects on Bond Energies," M. Noland, E. L. Coitiño, and D. G. Truhlar, Journal of Physical Chemistry A 101, 1193-1197 (1997).

500. "A Solvation Model for Chloroform Based on Class IV Atomic Charges," D. J. Giesen, C. C. Chambers, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 101, 2061-2069 (1997).

501. "New Methods for Potential Functions for Simulating Biological Molecules," G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, Journal de Chimie Physique 94, 1448-1481(1997). (CECAM Workshop: Potential Functions for Simulation of Biomolecular Systems) Available as PDF file 

502. "Tunneling Splittings in Predissociated HF Dimer," Y. Volobuev, W. C. Necoechea, and D. G. Truhlar, Journal of Physical Chemistry A 101, 3045-3048 (1997).

503. "Validation of Trajectory Surface Hopping Methods Against Accurate Quantum Mechanical Dynamics and Semiclassical Analysis of Electronic-to-Vibrational Energy Transfer," M. S. Topaler, M. D. Hack, T. C. Allison, Y.-P. Liu, S. L. Mielke, D. W. Schwenke, and D. G. Truhlar, Journal of Chemical Physics 106, 8699-8709 (1997).

 

504. "Quantum Mechanical and 13C Dynamic NMR Study of 1,3- Dimethylthiourea Conformational Isomerizations," C. C. Chambers, E. F. Archibong, A. Jabalameli, R. H. Sullivan, D. J. Giesen, C. J. Cramer, and D. G. Truhlar, J. Mol. Struct. Theochem 425, 61-68 (1998). (Special issue: Current Trends in Computational Chemistry)

505. "Improved Dual-Level Direct Dynamics Method for Reaction Rate Calculations with Inclusion of Multidimensional Tunneling Effects and Validation for the Reaction of H with trans-N2H2," Y.-Y. Chuang and D. G. Truhlar, Journal of Physical Chemistry A 101, 3808-3814 (1997). Erratum: 101A, 8741 (1997).

506. "Molecular Modeling of Combustion Kinetics. The Abstraction of Primary and Secondary Hydrogens by Hydroxyl Radical," W.-P. Hu, I. Rossi, J. C. Corchado, and D. G. Truhlar, Journal of Physical Chemistry A 101, 6911-6921 (1997).

507. "Reaction-Path Dynamics with Harmonic Vibration Frequencies in Curvilinear Internal Coordinates: H + trans-N2H2 -> NH2 + H2," Y.-Y. Chuang and D. G. Truhlar, Journal of Chemical Physics 107, 83-89 (1997).

508. "What Controls the Partitioning of Nucleic Acid Bases Between Chloroform and Water?," D. J. Giesen, C. C. Chambers, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 101, 5084-5088 (1997).

509. "Parameterized Model for Aqueous Free Energies of Solvation Using Geometry-Dependent Atomic Surface Tensions with Implicit Electrostatics," G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 101, 7147-7157 (1997).

510. "Variational Transition State Theory Without the Minimum Energy Path," J. Villà and D. G. Truhlar, Theoretical Chemistry Accounts 97, 317-323 (1997). (Jan Erik Almlöf Memorial Issue)

511. "Statistical Model for Nonadiabatic Decay of an Exciplex Strongly Coupled to a Dissociative Continuum," M. S. Topaler and D. G. Truhlar, Journal of Chemical Physics 107, 392-401 (1997).

512. "Systematic Analysis of Bond Energies Calculated by the Integrated Molecular Orbital-Molecular Orbital Method," E. L. Coitiño and D. G. Truhlar, Journal of Physical Chemistry A 101, 4641-4645 (1997).

513. "A Universal Solvation Model for the Quantum Mechanical Calculation of Free Energies of Solvation in Non-Aqueous Solvents," D. J. Giesen, G. D. Hawkins, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theoretical Chemistry Accounts 98, 85-109 (1997); erratum: 101, 309 (1999).

514. "Importance of Quantum Effects for C-H Bond Activation Reactions," J. Espinosa-García, J. C. Corchado, and D. G. Truhlar, Journal of the American Chemical Society 119, 9891-9896 (1997).

515. "Singlet-Triplet Splittings and 1,2-Hydrogen Shift Barriers for Methylphenylborenide, Methylphenylcarbene, and Methylphenylnitrenium in the Gas Phase and Solution. What a Difference a Charge Makes," C. J. Cramer, D. G. Truhlar, and D. E. Falvey, Journal of the American Chemical Society 119, 12338-12342 (1997).

516. "Reaction-Path Dynamics in Redundant Internal Coordinates," Y.-Y. Chuang and D. G. Truhlar, Journal of Physical Chemistry 61-68 (1998). 61-68 (1998).

516. "Reaction-Path Dynamics in Redundant Internal Coordinates," Y.-Y. Chuang and D. G. Truhlar, Journal of Physical Chemistry A 102, 242-247 (1998).

517. "Universal Quantum Mechanical Model for Solvation Free Energies Based on Gas-Phase Free Geometries," G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry B 102, 3257-3271 (1998).

518. "A New Class IV Charge Model for Extracting Accurate Partial Charges from Wave Functions," J. Li, T. Zhu, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry A 102, 1820-1831 (1998).

519. "ABCRATE: A Program for the Calculation of Atom-Diatom Reaction Rates," B. C. Garrett, G. C. Lynch, T. C. Allison, and D. G. Truhlar, Computer Physics Communications 109, 47-54 (1998).

520. "Potential Energy Surfaces of NaFH," M. S. Topaler, D. G. Truhlar, X. Y. Chang, P. Piecuch, and J. C. Polanyi, Journal of Chemical Physics 108, 5349-5377 (1998).

521. "The Photoabsorption Spectrum of Na...FH van der Waals Molecule. Comparison of Theory and Experiment for a Harpooning Reaction Studied by Transition State Spectroscopy," M. S. Topaler, D. G. Truhlar, X. Y. Chang, P. Piecuch, and J. C. Polanyi, Journal of Chemical Physics 108, 5378-5390 (1998).

522. "Test of Trajectory Surface Hopping Against Accurate Quantum Dynamics for an Electronically Nonadiabatic Chemical Reaction," M. S. Topaler, T. C. Allison, D. W. Schwenke, and D. G. Truhlar, Journal of Physical Chemistry A 102, 1666-1673 (1998).

523. "Integrated Molecular Orbital Method with Harmonic Cap for Molecular Forces and its Application to Geometry Optimization and the Calculation of Vibrational Frequencies," J. C. Corchado and D. G. Truhlar, Journal of Physical Chemistry A 102, 1895-1898 (1998).

524. "Interpolated Variational Transition State Theory by Mapping," J. C. Corchado, E. L. Coitiño, Y.-Y. Chuang, P. L. Fast, and D. G. Truhlar, Journal of Physical Chemistry A 102, 2424-2438 (1998).

525. "MIDI! Basis Set for Silicon, Bromine, and Iodine," J. Li, C. J. Cramer, and D. G. Truhlar, Theoretical Chemistry Accounts 99, 192-196 (1998).

526. "OMNISOL: Fast Prediction of Free Energies of Solvation and Partition Coefficients," G. D. Hawkins, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Journal of Organic Chemistry 63, 4305-4313 (1998).

527. "Density Functional Solvation Model Based on CM2 Atomic Charges," T. Zhu, J. Li, G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Physics 109, 9117-9133 (1998); errata: 111, 5624 (1999) and 113, 3930 (2000).

528. "Universal Reaction Field Model Based on Ab Initio Hartree-Fock Theory," J. Li, G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, Chemical Physics Letters 288, 293-298 (1998).

529. "Entropic Effects on the Dynamical Bottleneck Location and Tunneling Contributions for C2H4 + H -> C2H5. Variable Scaling of External Correlation Energy for Association Reactions," J. Villà, A. González-Lafont, J. M. Lluch, and D. G. Truhlar, Journal of the American Chemical Society 120, 5559-5567 (1998).

530. "Variational Transition State Theory and Tunneling Calculations with Reorientation of the Generalized Transition States for Methyl Cation Transfer," A. González-Lafont, J. Villà, J. M. Lluch, J. Bertrán, and D. G. Truhlar, Journal of Physical Chemistry 102, 3420-3428 (1998)..

531. "Variational Transition State Theory Calculations of Thermal Rate Coefficients for the O(3P) + HCl Reaction," T. C. Allison, B. Ramachandran, J. Senekowitsch, D. G. Truhlar, and R. E. Wyatt, Journal of Molecular Structure Theochem 454, 307-314 (1998).

532. "Dual-Level Direct Dynamics Calculations of Deuterium and Carbon-13 Kinetic Isotope Effects for the Reaction Cl + CH4, " by O. Roberto-Neto, E. L. Coitiño, and D. G. Truhlar, Journal of Physical Chemistry A 102, 4568-4578 (1998).

533. "Comment on 'On the Longuet-Higgins Phase and Its Relation to the Electronic Adiabatic-Diabatic Transformation Angle' [J. Chem. Phys. 107, 2694 (1997)]," by B. Kendrick, C. A. Mead, and D. G. Truhlar, Journal of Chemical Physics 110, 7594-7597 (1999).

534. "Dual-Level Direct Dynamics Calculations of the Reaction Rates for a Jahn-Teller Reaction: Hydrogen Abstraction from CH4 or CD4 by O(3P)," by J. C. Corchado, J. Espinosa-Garcia, O. Roberto-Neto, Y.-Y. Chuang, and D. G. Truhlar, Journal of Physical Chemistry A 102, 4899-4910 (1998).

535. "Factors Controlling the Relative Stability of Anomers and Hydroxymethyl Conformers of Glucopyranose," S. E. Barrows, J. W. Storer, C. J. Cramer, A. D. French, and D. G. Truhlar, Journal of Computational Chemistry 19, 1111-1129 (1998).  (special issue in honor of N. L. Allinger)

536. Interface of Electronic Structure and Dynamics for Reactions in Solution," Y.-Y. Chuang, C. J. Cramer, and D. G. Truhlar, International Journal of Quantum Chemistry 70, 887-896 (1998).  (Sanibel issue)

537. "What is the Best Semiclassical Method for Photochemical Dynamics in Systems with Conical Intersections?," M. S. Topaler, T. C. Allison, D. W. Schwenke, and D. G. Truhlar, Journal of Chemical Physics 109, 3321-3345 (1998), 110, 687-688(E) (1999), 113, 3928 (2000).

538. "An Embedded Diatomics-in-Molecules Potential Energy Function for Methyl Radical and Methane on Nickel Surfaces," S. E. Wonchoba and D. G. Truhlar, Journal of Physical Chemistry B 102, 6842-6860 (1998).

539. "Variational Reaction Path Algorithm," P. L. Fast and D. G. Truhlar, Journal of Chemical Physics 109, 3721-3729 (1998).

540. "The Calculation of Kinetic Isotope Effects Based on a Single Reaction Path," P. L. Fast, J. C. Corchado, and D. G. Truhlar, Journal of Chemical Physics 109, 6237-6245 (1998).

541. "Basis Set Extrapolation," D. G. Truhlar, Chemical Physics Letters 294, 45-48 (1998).

543. "Chemical Reaction Theory: Summarizing Remarks," D. G. Truhlar, Faraday Discussions Chemical Society 110, 521-535 (1998).

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In same issue as article no. 543, see also General Discussion by D. G. Truhlar on pp. 90, 93-96, 235-236, 252, 348, 358, 362-364, 366, 486-487, and 517, contribution on solvent effects on 1,3-dipolar addition reactions by D. G. Truhlar and C. J. Cramer on pp. 477-479, contribution on comparisons of semiclassical trajectory methods to accurate quantum dynamics for electronically nonadiabatic reactions by D. G. Truhlar, M. D. Hack, Y. L. Volobuev, and M. S. Topaler on pp. 491-495, and contribution on semiclassical and quantum mechanical calculations of the photodissociation of Na~EHF by G. Katz, Y. Zieri, R. Kosloff, M. S. Topaler, and D. G. Truhlar on pp. 498-499.

544. "Explanation of Deuterium and Muonium Kinetic Isotope Effects for Hydrogen Atom Addition to an Olefin," J. Villà, J. C. Corchado, A. González-Lafont, J. M. Lluch, and Donald G. Truhlar, Journal of the American Chemical Society 120, 12141-12142 (1998).

545. "Quantum Chemical Analysis of Para-Substitution Effects on the Electronic Structure of Phenylnitrenium Ions in the Gas Phase and Aqueous Solution," M. B. Sullivan, K. Brown, C. J. Cramer, and D. G. Truhlar, Journal of the American Chemical Society 120, 11778-11783 (1998); erratum: 121, 11026 (1999).

533. "Comment on ‘On the Longuet-Higgins Phase and Its Relation to the Electronic Adiabatic-Diabatic Transformation Angle’ [J. Chem. Phys. 107, 2694 (1997)]" by B. Kendrick, C. A. Mead, and D. G. Truhlar, Journal of Chemical Physics 110, 7594-7597 (1999).

542. "A Class IV Charge Model for Molecular Excited States," J. Li, B. Williams, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Physics 110, 724-733 (1999); erratum: 111, 5624 (1999).

546. "Quantum Mechanism in the Photodissociation of NaFH Complex: A Challenge to Semiclassical Analysis," Y. Zeiri, G. Katz, R. Kosloff, M. S. Topaler, D. G. Truhlar, and J. C. Polanyi, Chemical Physics Letters 300, 523-528 (1999).

547. "Quantum Mechanical Dynamical Effects in an Enzyme-Catalyzed Proton-Transfer Reaction," C. Alhambra, J. Gao, J. C. Corchado, J. Villà, and D. G. Truhlar, Journal of the American Chemical Society 121, 2253-2258 (1999).

548. "Infrared Absorption Line Strengths of the Na...FH van der Waals Molecule," M. S. Topaler, P. Piecuch, and D. G. Truhlar, Journal of Chemical Physics 110, 5634-5638 (1999).

549. "Application of a Universal Solvation Model to Nucleic Acid Bases. Comparison of Semiempirical Molecular Orbital theory, Ab Initio Hartree-Fock Theory, and Density Functional Theory," J. Li, C. J. Cramer, and D. G. Truhlar, Biophysical Chemistry  78, 147-155 (1999).  (Special issue on Implicit Solvent Representation in Biomolecular Chemistry)

550. "Geometry Optimization with an Infinite Basis Set," Y.-Y. Chuang and D. G. Truhlar, Journal of Physical Chemistry A 103, 651-652 (1999).

551. "Analytic Potential Energy Surfaces and their Couplings for the electronically Nonadiabatic Chemical Processes Na(3p) + H2 -> Na(3s) + H2 and Na(3p) + H2 -> NaH + H," M. D. Hack and D. G. Truhlar, Journal of Chemical Physics 110, 4315-4337 (1999).

552. "Exciplex Funnel Resonances in Chemical Reaction Dynamics: The Nonadiabatic Tunneling Case Associated with an Avoided Crossing at a Saddle Point," R. S. Friedman, T. C. Allison, and D. G. Truhlar, Physical Chemistry Chemical Physics 1, 1237-1247 (1999). (Special Issue on Chemical Reaction Theory)

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553. "Extension of the Platform of Applicability of the SM5.42R Universal Solvation Model," J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theoretical Chemistry Accounts 103, 9-63 (1999).

554. "Analytical Energy Gradients of a Self-Consistent Reaction-Field Solvation Model Based on CM2 Charges," T. Zhu, J. Li, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Physics 110, 5503-5513 (1999).

555. "Mapped Interpolation Scheme for Single-Point Energy Corrections in Reaction Rate Calculations and a Critical Evaluation of Dual-Level Reaction-Path Dynamics Methods," Y.-Y. Chuang, J. C. Corchado, and D. G. Truhlar, Journal of Physical Chemistry A 103, 1140-1149 (1999).

556. "Transition State Resonances in the Reaction Cl + H2 -> HCl + H," J. Srinivasan, T. C. Allison, D. W. Schwenke, and D. G. Truhlar, Journal of Physical Chemistry A 103, 1487-1503 (1999).

557. "Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics," C. J. Cramer and D. G. Truhlar, Chemical Reviews 99, 2161-2200 (1999).

558. "Optimized Parameters for Scaling Correlation Energy," P. L. Fast, J. Corchado, M. L. Sanchez, and D. G. Truhlar, Journal of Physical Chemistry A 103, 3139-3143 (1999).

559. "Simple Approximation of Core-Correlation Effects on Binding Energies," P. L. Fast and D. G. Truhlar, Journal of Physical Chemistry A 103, 3802-3803 (1999).

560. "Accurate Dipole Moments from Hartree-Fock Calculations by Means of Class IV Charges," J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, Journal of Chemical Physics 111, 885-892 (1999).

561. "Multi-Coefficient Correlation Method for Quantum Chemistry," P. L. Fast, J. C. Corchado, M. L. Sánchez, and D. G. Truhlar, Journal of Physical Chemistry A 103, 5129-5136 (1999).

562. "Are Semiclassical Methods Accurate for Electronically Nonadiabatic Transitions Between Weakly Coupled Potential Energy Surfaces?" Y. L. Volobuev, M. D. Hack, and D. G. Truhlar, Journal of Physical Chemistry A 103, 6225-6233 (1999).

563. "The Gaussian-2 Method with Proper Dissociation, Improved Accuracy, and Less Cost," P. L. Fast, M. L. Sánchez, J. C. Corchado, and D. G. Truhlar, Journal of Chemical Physics 110, 11679-11681 (1999).

564. "Multi-Coefficient Gaussian-3 Method for Calculating Potential Energy Surfaces," P. L. Fast, M. L. Sánchez, and D. G. Truhlar, Chemical Physics Letters 306, 407-410 (1999).

565. "Variational Transition State Theory with Optimized Orientation of the Dividing Surface and Semiclassical Tunneling Calculations for Deuterium and Muonium Kinetic Isotope Effects in the Free Radical Association Reaction H + C2H4 -> C2H5," J. Villà, J. C. Corchado, A. González-Lafont, J. M. Lluch, and Donald G. Truhlar, Journal of Physical Chemistry A 103, 5061-5074 (1999).

566. "Direct Dynamics for Free Radical Kinetics in Solution:  Solvent Effect on the Rate Constant for the Reaction of Methanol with Atomic Hydrogen," Y.-Y. Chuang, M. L. Radhakrishnan, P. L. Fast, C. J. Cramer, and D. G. Truhlar, Journal of Physical Chemistry A 103, 4893-4909 (1999).

568. "Infinite Basis Limits in Electronic Structure Theory," P. L. Fast, M. L. Sánchez, and D. G. Truhlar, Journal of Chemical Physics 111, 2921-2926 (1999), 113, 3931(E) (2000).

569. "Quantum Mechanical and Quasiclassical Trajectory Surface Hopping Studies of the Electronically Nonadiabatic Predissociation of the à State of NaH2," M. D. Hack, A. W. Jasper, Y. L. Volobuev, D. W. Schwenke, and D. G. Truhlar, Journal of Physical Chemistry A 103,  6309-6326 (1999).

574. "Energetic and Structural Features of the CH4 + O(3P) -> CH3 + OH Abstraction reaction:  Does Perturbation Theory from a Multiconfiguration Reference State (Finally) Provide a Balanced Treatment of Transition States?", O. Roberto-Neto, F. B. C. Machado, and D. G. Truhlar, Journal of Chemical Physics 111, 10046-10052 (1999).

575. "Nonequilibrium Solvation Effects for a Polyatomic Reaction in Solution," Y.-Y. Chuang and D. G. Truhlar, Journal of the American Chemical Society 121, 10157-10167 (1999).

586. "Improved Coefficients for the Scaling All Correlation and Multi-Coefficient Correlation Methods," C. M. Tratz, P. L. Fast, and D. G. Truhlar, PhysChemComm, 2 (14), 70-79 http://dx.doi.org/10.1039/a908207g (1999).